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Information card for entry 7101260
Preview
| Coordinates | 7101260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1L)Zn2Cl4(ethanol)2(water)2 |
|---|---|
| Formula | C39 H50 Cl4 N10 O5 Zn2 |
| Calculated formula | C39 H46 Cl4 N10 O5 Zn2 |
| SMILES | [Zn]23([N](Cc1[n]2c2c([nH]1)cccc2)(Cc1[n]3c2c([nH]1)cccc2)CC[OH]([Zn]134Cl)C[N]1(Cc1[n]3c2c([nH]1)cccc2)Cc1[n]4c2c([nH]1)cccc2)(Cl)Cl.[Cl-].O.OCC.OCC.O |
| Title of publication | Rapid phosphate ester hydrolysis catalyzed by bimetallic tetrabenzimidazole complexes. |
| Authors of publication | Klinkel, K.; L.A.Kiemele; D.L.Gin; J.R.Hagadorn |
| Journal of publication | Chemical Communications |
| Year of publication | 2006 |
| Journal issue | 27 |
| a | 12.3747 ± 0.0004 Å |
| b | 13.7692 ± 0.0005 Å |
| c | 14.0177 ± 0.0005 Å |
| α | 93.14 ± 0.001° |
| β | 111.015 ± 0.001° |
| γ | 93.478 ± 0.001° |
| Cell volume | 2217.98 ± 0.13 Å3 |
| Cell temperature | 152 ± 2 K |
| Ambient diffraction temperature | 152 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.117 |
| Residual factor for significantly intense reflections | 0.0799 |
| Weighted residual factors for significantly intense reflections | 0.1967 |
| Weighted residual factors for all reflections included in the refinement | 0.2252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180114 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/12. |
7101260.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
7101260.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7101260.cif |
| 91955 | 2013-12-31 | cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number. |
7101260.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101260.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7101260.cif |
| 271 | 2008-03-15 | Adding CIF files from the Chem-Comm-2006-20_48/ deposion. |
7101260.cif |
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Users of the data should acknowledge the original authors of the
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